GENERAL INFO

Title: 000125507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 12 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1808.56985251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9625 6.2695 5.0946 9.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7858 -180.5436 -161.5266 6.5728 -1.1229 2.7841

JOB |

Energies

Energy Value Units
SCF Done: -1808.56977104 Eh
Zero-point correction 0.385301 Eh
Thermal correction to Energy 0.413938 Eh
Thermal correction to Enthalpy 0.414882 Eh
Thermal correction to Gibbs Free Energy 0.326541 Eh
Sum of electronic and zero-point Energies -1808.184471 Eh
Sum of electronic and thermal Energies -1808.155833 Eh
Sum of electronic and thermal Enthalpies -1808.154889 Eh
Sum of electronic and thermal Free Energies -1808.243230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9488 -7.9258 3.3894 9.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4362 -172.0828 -161.1656 12.1214 3.4926 -8.0255

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